(3-butyl-2-methyl-3-oxidanyl-tridecan-2-yl)azanium benzoate

Systemtic Name: (3-butyl-2-methyl-3-oxidanyl-tridecan-2-yl)azanium benzoate Openeye Name: (2-butyl-2-hydroxy-1,1-dimethyl-dodecyl)ammonium benzoate CAS Name: (3-butyl-3-hydroxy-2-methyltridecan-2-yl)ammonium benzoate IUPAC Name: (3-butyl-3-hydroxy-2-methyltridecan-2-yl)azanium benzoate Traditional Name: (2-butyl-2-hydroxy-1,1-dimethyl-dodecyl)ammonium benzoate Formula: C25H45NO3 MolecularWeight: 407.6297

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(CCCC)(C(C)(C)[NH3+])O.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCC(CCCC)(C(C)(C)[NH3+])O.C1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C18H39NO.C7H6O2/c1-5-7-9-10-11-12-13-14-16-18(20,15-8-6-2)17(3,4)19;8-7(9)6-4-2-1-3-5-6/h20H,5-16,19H2,1-4H3;1-5H,(H,8,9)